4-(N,O-Dimethylhydroxylaminocarbonyl)phenylboronic acid, pinacol ester - ≥98% , CAS No.1073353-58-8

CAS: 1073353-58-8 Cat. No.: N179244 Molecular Weight: 291.2 EC Number: 806-660-3

GRADE & PURITY ≥98%

Synonyms

BILGGOPMWGNRQQ-UHFFFAOYSA-N | N-Methoxy-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide | [4-(N,O-Dimethyl hydroxylaminocarbonyl)phenyl] boronic acid pinacol ester | FT-0732023 | A926944 | 4-(N-Methoxy-N-methylcarbamoyl)phenylboronic aci

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BILGGOPMWGNRQQ-UHFFFAOYSA-N | N-Methoxy-N-methyl-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzamide | [4-(N, O-Dimethyl hydroxylaminocarbonyl)phenyl] boronic acid pinacol ester | FT-0732023 | A926944 | 4-(N-Methoxy-N-methylcarbamoyl)phenylboronic aci

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770758
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770758
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N(C)OC
• IUPAC Name: N-methoxy-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• InChIKey: BILGGOPMWGNRQQ-UHFFFAOYSA-N
• INCHI: 1S/C15H22BNO4/c1-14(2)15(3,4)21-16(20-14)12-9-7-11(8-10-12)13(18)17(5)19-6/h7-10H,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N(C)OC
• Molecular Weight: 291.2
• Reaxy-Rn: 22302887
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22302887&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Carboxylic acids and derivatives Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 291.150 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 291.164 Da
• Monoisotopic Mass: 291.164 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 375.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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